44182035
 OpenBabel05082101102D

 47 47  0  0  0  0  0  0  0  0999 V2000
   10.7139    2.5482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7948    1.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301   -0.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2139    4.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -3.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6359    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7459    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538    2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2139    4.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6261    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5229    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -2.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -2.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -2.0343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -3.9138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -3.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -0.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -1.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -2.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -3.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142   -1.3395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -0.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -5.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -4.6087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496    0.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162    0.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -5.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -5.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    1.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655    1.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3342    2.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1277    5.2605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2617    5.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1245    4.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1126    2.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44182035

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
261

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACAih1gaGiRIIFAisAQTxTAAA8KBxCDgAWBU4QAgAIBJggAAGAAAkQAFISAOoyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methylthiazol-5-yl)ethyl decanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid 2-(4-methyl-5-thiazolyl)ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methyl-1,3-thiazol-5-yl)ethyl decanoate

>  <PUBCHEM_IUPAC_NAME>
2-(4-methyl-1,3-thiazol-5-yl)ethyl decanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methyl-1,3-thiazol-5-yl)ethyl decanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid 2-(4-methylthiazol-5-yl)ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-10-16(18)19-12-11-15-14(2)17-13-20-15/h13H,3-12H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RUOLKIITSCGKJQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
5.5

>  <PUBCHEM_EXACT_MASS>
297.17625

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H27NO2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
297.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)OCCC1=C(N=CS1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)OCCC1=C(N=CS1)C

>  <PUBCHEM_CACTVS_TPSA>
67.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.17625

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  17  8
1  20  8
17  18  8
4  18  8
4  20  8

$$$$
